The Bond Analysis Techniques (ELF and Maximum Probability Domains) Application to a Family of Models Relevant to Bio-Inorganic Chemistry

被引：21

作者：

Causa, Mauro ^{[1
]}

D'Amore, Maddalena ^{[1
]}

Garzillo, Carmine ^{[2
]}

Gentile, Francesco Silvio ^{[3
,4
]}

Savin, Andreas ^{[5
]}

机构：

[1] Univ Naples Federico II, Dipartimento Sci Chim, I-80126 Naples, Italy

[2] Univ Naples Federico II, Dipartimento Sci Med Prevent, I-80131 Naples, Italy

[3] CRIB, Italian Inst Technol, Naples, Italy

[4] Univ Naples Federico II, Dipartimento Ingn Mat & Prod, I-80125 Naples, Italy

[5] Univ Paris 06, Chim Theor Lab, Paris, France

来源：

APPLICATIONS OF DENSITY FUNCTIONAL THEORY TO BIOLOGICAL AND BIOINORGANIC CHEMISTRY | 2013年 / 150卷

关键词：

Density functional theory; Electron localization function; Maximum probability domains; Molecular orbitals; ELECTRON LOCALIZATION FUNCTION; SOLID-STATE STRUCTURES; AB-INITIO; TOPOLOGICAL ANALYSIS; PORPHYRIN; SPACE; LOCALIZABILITY; ELEMENTS;

D O I：

10.1007/978-3-642-32750-6_4

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Electron Localization Function (ELF) and Maximum Probability Domain (MPD) analyses have been applied to model metal-porphyrins and show compatible and complementary results. ELF basins are quite different from MPDs, but are a necessary starting point for optimizing them. The analyses of the bond between the metal and porphyrin do not show significant differences between non-transition and transition metals. In all the cases considered, we find signatures characteristic of essentially ionic bonds.

引用

页码：119 / 141

页数：23

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